2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole

C13H15BrN2 — CID 61096174

IUPAC2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
SMILESCc1ccc(C(Br)Cc2ncc[nH]2)cc1C
InChIInChI=1S/C13H15BrN2/c1-9-3-4-11(7-10(9)2)12(14)8-13-15-5-6-16-13/h3-7,12H,8H2,1-2H3,(H,15,16)
InChIKeyWDAIUGCPAQLNAE-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.71
Rot. Bonds3

About 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole

2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole (PubChem CID 61096174) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
PubChem CID61096174
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
SMILESCc1ccc(C(Br)Cc2ncc[nH]2)cc1C
InChIInChI=1S/C13H15BrN2/c1-9-3-4-11(7-10(9)2)12(14)8-13-15-5-6-16-13/h3-7,12H,8H2,1-2H3,(H,15,16)
InChIKeyWDAIUGCPAQLNAE-UHFFFAOYSA-N
XLogP3.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]-1H-imidazole
CID 61096376
1-(3,4-dimethylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 61083210
2-[2-bromo-2-(4-methylphenyl)ethyl]-1H-imidazole
CID 61096176
2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole
CID 62539146
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982
2-[2-bromo-2-(3,5-dichlorophenyl)ethyl]-1H-imidazole
CID 61096584
2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-1H-imidazole
CID 61098789
2-(2-bromopropyl)-1H-imidazole
CID 61096377
N-[1-(3-bromo-4-methylphenyl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 81471845
(3,4-dimethylphenyl)-(1H-imidazol-2-yl)methanol
CID 112724089
2-[2-bromo-2-(2,4,5-trimethylfuran-3-yl)ethyl]-1H-imidazole
CID 65152733
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1H-imidazole
CID 61095782

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole (CID 61096174) is 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole is Cc1ccc(C(Br)Cc2ncc[nH]2)cc1C.
What is the InChIKey of 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole?
The InChIKey is WDAIUGCPAQLNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9-3-4-11(7-10(9)2)12(14)8-13-15-5-6-16-13/h3-7,12H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole?
2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole has a molecular weight of 279.18 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 61096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).